6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide

C21H21F3N6O — CID 69284537

IUPAC6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(N[C@@H]2CCCC(F)(F)[C@@H]2N)nc1Nc1ccc2ncccc2c1
InChIInChI=1S/C21H21F3N6O/c22-14-10-13(18(26)31)19(28-12-5-6-15-11(9-12)3-2-8-27-15)30-20(14)29-16-4-1-7-21(23,24)17(16)25/h2-3,5-6,8-10,16-17H,1,4,7,25H2,(H2,26,31)(H2,28,29,30)/t16-,17-/m1/s1
InChIKeyWKSYPJQAJWVFOF-IAGOWNOFSA-N
MW430.43 g/mol
LogP3.54
Rot. Bonds5

About 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide

6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide (PubChem CID 69284537) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide
PubChem CID69284537
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(N[C@@H]2CCCC(F)(F)[C@@H]2N)nc1Nc1ccc2ncccc2c1
InChIInChI=1S/C21H21F3N6O/c22-14-10-13(18(26)31)19(28-12-5-6-15-11(9-12)3-2-8-27-15)30-20(14)29-16-4-1-7-21(23,24)17(16)25/h2-3,5-6,8-10,16-17H,1,4,7,25H2,(H2,26,31)(H2,28,29,30)/t16-,17-/m1/s1
InChIKeyWKSYPJQAJWVFOF-IAGOWNOFSA-N
XLogP3.54
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide (CID 69284537) is 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide is NC(=O)c1cc(F)c(N[C@@H]2CCCC(F)(F)[C@@H]2N)nc1Nc1ccc2ncccc2c1.
What is the InChIKey of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide?
The InChIKey is WKSYPJQAJWVFOF-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H21F3N6O/c22-14-10-13(18(26)31)19(28-12-5-6-15-11(9-12)3-2-8-27-15)30-20(14)29-16-4-1-7-21(23,24)17(16)25/h2-3,5-6,8-10,16-17H,1,4,7,25H2,(H2,26,31)(H2,28,29,30)/t16-,17-/m1/s1.
What are the key properties of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide?
6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 69284537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).